tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate

C10H19N3O4 — CID 172844320

IUPACtert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate
SMILES[H]/N=C(/NC(=O)CCNC(=O)OC(C)(C)C)OC
InChIInChI=1S/C10H19N3O4/c1-10(2,3)17-9(15)12-6-5-7(14)13-8(11)16-4/h5-6H2,1-4H3,(H,12,15)(H2,11,13,14)
InChIKeyXFEVCEAMGLHGSM-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.60
Rot. Bonds3

About tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate (PubChem CID 172844320) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate
PubChem CID172844320
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Nametert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate
SMILES[H]/N=C(/NC(=O)CCNC(=O)OC(C)(C)C)OC
InChIInChI=1S/C10H19N3O4/c1-10(2,3)17-9(15)12-6-5-7(14)13-8(11)16-4/h5-6H2,1-4H3,(H,12,15)(H2,11,13,14)
InChIKeyXFEVCEAMGLHGSM-UHFFFAOYSA-N
XLogP0.60
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate (CID 172844320) is tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate is [H]/N=C(/NC(=O)CCNC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate?
The InChIKey is XFEVCEAMGLHGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-10(2,3)17-9(15)12-6-5-7(14)13-8(11)16-4/h5-6H2,1-4H3,(H,12,15)(H2,11,13,14).
What are the key properties of tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate has a molecular weight of 245.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 172844320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).